[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

C29H40N6O2 — CID 146402900

About [4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (PubChem CID 146402900) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is [4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.

Molecular Properties

• Compound Name: [4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
• PubChem CID: 146402900
• Molecular Formula: C29H40N6O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.32
• IUPAC Name: [4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
• SMILES: CCCCNc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C29H40N6O2/c1-4-5-12-30-29-31-17-25-26(18-35(27(25)33-29)23-6-8-24(36)9-7-23)21-10-13-34(14-11-21)28(37)22-15-19(2)32-20(3)16-22/h15-18,21,23-24,36H,4-14H2,1-3H3,(H,30,31,33)
• InChIKey: NBIOGGWEVWYBFI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?

The IUPAC name of [4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (CID 146402900) is [4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.

What is the SMILES notation for [4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?

The canonical SMILES for [4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is CCCCNc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of [4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?

The InChIKey is NBIOGGWEVWYBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-4-5-12-30-29-31-17-25-26(18-35(27(25)33-29)23-6-8-24(36)9-7-23)21-10-13-34(14-11-21)28(37)22-15-19(2)32-20(3)16-22/h15-18,21,23-24,36H,4-14H2,1-3H3,(H,30,31,33).

What are the key properties of [4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?

[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone has a molecular weight of 504.68 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is sourced from PubChem (CID 146402900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).